4-[6-(chloromethyl)pyridazin-3-yl]-1,4-thiazepane

C10H14ClN3S — CID 61419469

IUPAC4-[6-(chloromethyl)pyridazin-3-yl]-1,4-thiazepane
SMILESClCc1ccc(N2CCCSCC2)nn1
InChIInChI=1S/C10H14ClN3S/c11-8-9-2-3-10(13-12-9)14-4-1-6-15-7-5-14/h2-3H,1,4-8H2
InChIKeyGNCGKZULCRXGQU-UHFFFAOYSA-N
MW243.76 g/mol
LogP2.16
Rot. Bonds2

About 4-[6-(chloromethyl)pyridazin-3-yl]-1,4-thiazepane

4-[6-(chloromethyl)pyridazin-3-yl]-1,4-thiazepane (PubChem CID 61419469) has the molecular formula C10H14ClN3S and a molecular weight of 243.76 g/mol. Its IUPAC name is 4-[6-(chloromethyl)pyridazin-3-yl]-1,4-thiazepane.

Molecular Properties

Compound Name4-[6-(chloromethyl)pyridazin-3-yl]-1,4-thiazepane
PubChem CID61419469
Molecular FormulaC10H14ClN3S
Molecular Weight243.76 g/mol
Exact Mass243.06
IUPAC Name4-[6-(chloromethyl)pyridazin-3-yl]-1,4-thiazepane
SMILESClCc1ccc(N2CCCSCC2)nn1
InChIInChI=1S/C10H14ClN3S/c11-8-9-2-3-10(13-12-9)14-4-1-6-15-7-5-14/h2-3H,1,4-8H2
InChIKeyGNCGKZULCRXGQU-UHFFFAOYSA-N
XLogP2.16
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.76
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-[6-(chloromethyl)pyridazin-3-yl]-1,4-thiazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(azetidin-1-yl)-6-(chloromethyl)pyridazine
CID 130548160
[6-(1,4-thiazepan-4-yl)pyridazin-3-yl]methanol
CID 61419204
4-(6-chloropyridazin-3-yl)-1,4-thiazepane
CID 61423484
1-[6-(chloromethyl)pyridazin-3-yl]-4-methyl-1,4-diazepane
CID 61255108
4-[6-(chloromethyl)pyridazin-3-yl]morpholine;hydrochloride
CID 82036401
3-(chloromethyl)-6-(4-cyclopropylpiperazin-1-yl)pyridazine
CID 61445366
3-(chloromethyl)-6-(4-ethylpiperidin-1-yl)pyridazine
CID 61421837
2-[4-[6-(chloromethyl)pyridazin-3-yl]piperazin-1-yl]-1,3-thiazole
CID 61256786
4-(6-methylpyridazin-3-yl)thiomorpholine
CID 143735554
1-[6-(chloromethyl)pyridazin-3-yl]-N,N-dimethylpyrrolidin-3-amine
CID 63165035
4-[6-(chloromethyl)pyrazin-2-yl]thiomorpholine
CID 66465504
[3-chloro-6-(1,4-thiazepan-4-yl)-2-pyridinyl]methanol
CID 61419845

Frequently Asked Questions

What is the IUPAC name of 4-[6-(chloromethyl)pyridazin-3-yl]-1,4-thiazepane?
The IUPAC name of 4-[6-(chloromethyl)pyridazin-3-yl]-1,4-thiazepane (CID 61419469) is 4-[6-(chloromethyl)pyridazin-3-yl]-1,4-thiazepane.
What is the SMILES notation for 4-[6-(chloromethyl)pyridazin-3-yl]-1,4-thiazepane?
The canonical SMILES for 4-[6-(chloromethyl)pyridazin-3-yl]-1,4-thiazepane is ClCc1ccc(N2CCCSCC2)nn1.
What is the InChIKey of 4-[6-(chloromethyl)pyridazin-3-yl]-1,4-thiazepane?
The InChIKey is GNCGKZULCRXGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3S/c11-8-9-2-3-10(13-12-9)14-4-1-6-15-7-5-14/h2-3H,1,4-8H2.
What are the key properties of 4-[6-(chloromethyl)pyridazin-3-yl]-1,4-thiazepane?
4-[6-(chloromethyl)pyridazin-3-yl]-1,4-thiazepane has a molecular weight of 243.76 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(chloromethyl)pyridazin-3-yl]-1,4-thiazepane is sourced from PubChem (CID 61419469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).